3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual 3D Periodic Editor 3D Molecular And Reaction Editor Expert Editor Microsoft Quantum Editor EMSL Aerosol Workshop Editor Manual Results from an EMSL Arrows Calculation
| EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. |
Molecular modeling software has previously been extremely complex, making it prohibative to all but experts in the field, yet even experts can struggle to perform calculations. This service is designed to be used by experts and non-experts alike. Experts can carry out and keep track of large numbers of complex calculations with diverse levels of theories present in their workflows. Additionally, due to a streamlined and easy-to-use input, non-experts can carry out a wide variety of molecular modeling calculations previously not accessible to them.
The id(s) for emsiles = COC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0} are: 79824
Use id=% instead of esmiles to print other entries.
mformula = C6F9H3O2
iupac = methyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
PubChem = 526458
PubChem LCSS = 526458
cas = 13038-26-1
kegg = D91550
synonyms = Methyl Nonafluorovalerate; 13038-26-1; Methyl perfluoropentanoate; Methyl Nonafluoropentanoate; Methylnonafluorovalerate; methyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate; Pentanoic acid, 2,2,3,3,4,4,5,5,5-nonafluoro-, methyl ester; Nonafluorovaleric Acid Methyl Ester; Methyl Perfluorovalerate; SCHEMBL2690305; DTXSID10335698; Perfluorovaleric Acid Methyl Ester; MFCD00443384; AKOS003788816; AS-77292; M1912; NS00018752; D91550; 5,6,7,8-Tetrahydro-2-naphthalenesulfonylchloride; A806079; 2,2,3,3,4,4,5,5,5-nonafluoropentanoic acid methyl ester; methyl 2,2,3,3,4,4,5,5,5-nonakis(fluoranyl)pentanoate; Pentanoic acid,2,2,3,3,4,4,5,5,5-nonafluoro-,methyl ester; 6-Methoxy-N-[(E)-(4-methylphenyl)methylidene]-1,3-benzothiazol-2-amine
Search Links to Other Online Resources (may not be available):
- Google Structure Search
- EPA CompTox Database
- Chemical Entities of Biological Interest (ChEBI)
- NIH ChemIDplus - A TOXNET DATABASE
- The Human Metabolome Database (HMDB)
- OECD eChemPortal
- Google Scholar
+==================================================+
|| Molecular Calculation ||
+==================================================+
Id = 79824
NWOutput = Link to NWChem Output (download)
Datafiles:
homo-restricted.cube-916709-2024-4-12-19:37:2 (download)
density.cube-916709-2024-4-12-19:37:2 (download)
lumo-restricted.cube-916709-2024-4-12-19:37:2 (download)
image_resset: api/image_reset/79824
Calculation performed by Eric Bylaska - aqe
Numbers of cpus used for calculation = 120
Calculation walltime = 3949.400000 seconds (0 days 1 hours 5 minutes 49 seconds)
+----------------+
| Energetic Data |
+----------------+
Id = 79824
iupac = methyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
mformula = C6F9H3O2
inchi = InChI=1S/C6H3F9O2/c1-17-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h1H3
inchikey = OSDPSOBLGQUCQX-UHFFFAOYSA-N
esmiles = COC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
calculation_type = ov
theory = pspw
xc = pbe
basis = 100.0 Ry
charge,mult = 0 1
energy = -285.573437 Hartrees
enthalpy correct.= 0.119220 Hartrees
entropy = 108.610 cal/mol-K
solvation energy = 0.000 kcal/mol solvation_type = None
Sitkoff cavity dispersion = 2.671 kcal/mol
Honig cavity dispersion = 9.054 kcal/mol
ASA solvent accesible surface area = 362.142 Angstrom2
ASA solvent accesible volume = 341.841 Angstrom3
+-----------------+
| Structural Data |
+-----------------+
JSmol: an open-source HTML5 viewer for chemical structures in 3D
Number of Atoms = 20
Units are Angstrom for bonds and degrees for angles
Type I J K L M Value
----------- ----- ----- ----- ----- ----- ----------
1 Stretch C1 O2 1.44500
2 Stretch C1 H18 1.07518
3 Stretch C1 H19 1.07972
4 Stretch C1 H20 1.08001
5 Stretch O2 C3 1.32840
6 Stretch C3 O4 1.19696
7 Stretch C3 C5 1.54786
8 Stretch C5 F6 1.36216
9 Stretch C5 F7 1.36244
10 Stretch C5 C8 1.56090
11 Stretch C8 F9 1.35793
12 Stretch C8 F10 1.35994
13 Stretch C8 C11 1.56397
14 Stretch C11 F12 1.36494
15 Stretch C11 F13 1.35908
16 Stretch C11 C14 1.56038
17 Stretch C14 F15 1.34120
18 Stretch C14 F16 1.34341
19 Stretch C14 F17 1.34457
20 Bend O2 C1 H18 105.32444
21 Bend O2 C1 H19 109.95347
22 Bend O2 C1 H20 109.71836
23 Bend H18 C1 H19 111.29810
24 Bend H18 C1 H20 110.98457
25 Bend H19 C1 H20 109.48843
26 Bend C1 O2 C3 114.30024
27 Bend O2 C3 O4 127.03535
28 Bend O2 C3 C5 111.42133
29 Bend O4 C3 C5 121.54138
30 Bend C3 C5 F6 106.55910
31 Bend C3 C5 F7 112.16728
32 Bend C3 C5 C8 115.74458
33 Bend F6 C5 F7 108.48887
34 Bend F6 C5 C8 106.13977
35 Bend F7 C5 C8 107.38439
36 Bend C5 C8 F9 108.19185
37 Bend C5 C8 F10 107.09588
38 Bend C5 C8 C11 119.27923
39 Bend F9 C8 F10 108.50905
40 Bend F9 C8 C11 104.83271
41 Bend F10 C8 C11 108.56301
42 Bend C8 C11 F12 108.16759
43 Bend C8 C11 F13 105.62272
44 Bend C8 C11 C14 119.96674
45 Bend F12 C11 F13 108.52328
46 Bend F12 C11 C14 107.39497
47 Bend F13 C11 C14 106.74215
48 Bend C11 C14 F15 110.91661
49 Bend C11 C14 F16 111.80179
50 Bend C11 C14 F17 108.32717
51 Bend F15 C14 F16 109.47173
52 Bend F15 C14 F17 108.20860
53 Bend F16 C14 F17 107.99699
54 Dihedral C1 O2 C3 O4 1.01733
55 Dihedral C1 O2 C3 C5 -179.48776
56 Dihedral O2 C3 C5 F6 -140.68359
57 Dihedral O2 C3 C5 F7 -22.10332
58 Dihedral O2 C3 C5 C8 101.58346
59 Dihedral C3 O2 C1 H18 173.12550
60 Dihedral C3 O2 C1 H19 53.11567
61 Dihedral C3 O2 C1 H20 -67.35870
62 Dihedral C3 C5 C8 F9 60.81841
63 Dihedral C3 C5 C8 F10 177.60554
64 Dihedral C3 C5 C8 C11 -58.73228
65 Dihedral O4 C3 C5 F6 38.84332
66 Dihedral O4 C3 C5 F7 157.42360
67 Dihedral O4 C3 C5 C8 -78.88963
68 Dihedral C5 C8 C11 F12 58.91612
69 Dihedral C5 C8 C11 F13 174.95289
70 Dihedral C5 C8 C11 C14 -64.61594
71 Dihedral F6 C5 C8 F9 -57.14737
72 Dihedral F6 C5 C8 F10 59.63976
73 Dihedral F6 C5 C8 C11 -176.69806
74 Dihedral F7 C5 C8 F9 -173.03041
75 Dihedral F7 C5 C8 F10 -56.24328
76 Dihedral F7 C5 C8 C11 67.41889
77 Dihedral C8 C11 C14 F15 -53.81628
78 Dihedral C8 C11 C14 F16 68.67900
79 Dihedral C8 C11 C14 F17 -172.43620
80 Dihedral F9 C8 C11 F12 -62.33228
81 Dihedral F9 C8 C11 F13 53.70449
82 Dihedral F9 C8 C11 C14 174.13567
83 Dihedral F10 C8 C11 F12 -178.14001
84 Dihedral F10 C8 C11 F13 -62.10325
85 Dihedral F10 C8 C11 C14 58.32793
86 Dihedral F12 C11 C14 F15 -177.71963
87 Dihedral F12 C11 C14 F16 -55.22435
88 Dihedral F12 C11 C14 F17 63.66045
89 Dihedral F13 C11 C14 F15 66.05564
90 Dihedral F13 C11 C14 F16 -171.44907
91 Dihedral F13 C11 C14 F17 -52.56428
+-----------------+
| Eigenvalue Data |
+-----------------+
Id = 79824
iupac = methyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
mformula = C6F9H3O2
InChI = InChI=1S/C6H3F9O2/c1-17-2(16)3(7,8)4(9,10)5(11,12)6(13,14)15/h1H3
smiles = COC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
esmiles = COC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F theory{pspw} xc{pbe} basis{100.0 Ry} solvation_type{None} ^{0}
theory = pspw
xc = pbe
basis = 100.0 Ry
charge = 0
mult = 1
solvation_type = None
twirl webpage = TwirlMol Link
image webpage = GIF Image Link
Eigevalue Spectra
--- -- --- 1.08 eV
---- ----
---- ----
---------- LUMO= -1.62 eV
HOMO= -6.59 eV ++++++++++
++++++++++
++++++++++
++++ ++++
++ ++ ++ +
7 + + + +
++ ++ ++ +
++ ++ ++ +
++++++++++
++ ++ ++ +
+++ ++ +++
++++ ++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++++++++++
++ ++ ++ +
++++++++++
++++ ++++
++++++++++
-33.18 eV ++++++++++
spin eig occ ---------------------------- restricted -6.59 2.00 restricted -7.49 2.00 restricted -8.08 2.00 restricted -8.64 2.00 restricted -8.98 2.00 restricted -9.38 2.00 restricted -9.45 2.00 restricted -9.61 2.00 restricted -9.65 2.00 restricted -9.84 2.00 restricted -9.88 2.00 restricted -9.99 2.00 restricted -10.02 2.00 restricted -10.14 2.00 restricted -10.21 2.00 restricted -10.30 2.00 restricted -10.57 2.00 restricted -10.80 2.00 restricted -10.94 2.00 restricted -11.12 2.00 restricted -11.16 2.00 restricted -11.23 2.00 restricted -11.51 2.00 restricted -11.61 2.00 restricted -11.95 2.00 restricted -13.32 2.00 restricted -13.51 2.00 restricted -13.73 2.00 restricted -13.94 2.00 restricted -14.25 2.00 restricted -14.46 2.00 restricted -14.64 2.00 restricted -14.92 2.00 restricted -14.96 2.00 restricted -15.42 2.00 restricted -16.24 2.00 restricted -17.27 2.00 restricted -18.25 2.00 restricted -19.13 2.00 restricted -20.19 2.00 restricted -25.79 2.00 restricted -28.03 2.00 restricted -30.17 2.00 restricted -30.42 2.00 restricted -30.55 2.00 restricted -30.73 2.00 restricted -30.88 2.00 restricted -31.51 2.00 restricted -31.94 2.00 restricted -32.38 2.00 restricted -33.18 2.00 restricted 1.08 0.00 restricted 0.99 0.00 restricted 0.78 0.00 restricted 0.50 0.00 restricted 0.15 0.00 restricted -0.09 0.00 restricted -0.25 0.00 restricted -1.62 0.00
+----------------------------------------+ | Vibrational Density of States Analysis | +----------------------------------------+ Total number of frequencies = 60 Total number of negative frequencies = 1 - w_negative = -99.4 cm-1 Number of lowest frequencies = 19 (frequency threshold = 500 ) Exact dos norm = 54.000 Generating vibrational DOS Generating model vibrational DOS to have a proper norm 10.00 52.99 19.00 54.00 50.00 52.99 18.99 54.00 100.00 52.74 18.74 54.00 Generating IR Spectra Writing vibrational density of states (DOS) to vdos.dat Writing model vibrational density of states (DOS_FIXED) to vdos-model.dat Writing IR spectra to irdos.dat Temperature= 298.15 zero-point correction to energy = 66.223 kcal/mol ( 0.105533) vibrational contribution to enthalpy correction = 72.443 kcal/mol ( 0.115445) vibrational contribution to Entropy = 33.445 cal/mol-k hindered rotor enthalpy correction = 0.000 kcal/mol ( 0.000000) hindered rotor entropy correction = 0.000 cal/mol-k
DOS sigma = 10.000000
- vibrational DOS enthalpy correction = 0.115449 kcal/mol ( 72.445 kcal/mol)
- model vibrational DOS enthalpy correction = 0.116589 kcal/mol ( 73.161 kcal/mol)
- vibrational DOS Entropy = 0.000053 ( 33.481 cal/mol-k)
- model vibrational DOS Entropy = 0.000056 ( 34.961 cal/mol-k)
- original gas Energy = -285.573437 (-179200.036 kcal/mol)
- original gas Enthalpy = -285.454217 (-179125.224 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -285.454213 (-179125.222 kcal/mol, delta= 0.002)
- model DOS gas Enthalpy = -285.453073 (-179124.506 kcal/mol, delta= 0.718)
- original gas Entropy = 0.000173 ( 108.610 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000173 ( 108.647 cal/mol-k,delta= 0.037)
- model DOS gas Entropy = 0.000175 ( 110.126 cal/mol-k,delta= 1.516)
- original gas Free Energy = -285.505821 (-179157.606 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -285.505835 (-179157.615 kcal/mol, delta= -0.008)
- model DOS gas Free Energy = -285.505398 (-179157.341 kcal/mol, delta= 0.266)
- original sol Free Energy = -285.505821 (-179157.606 kcal/mol)
- unadjusted DOS sol Free Energy = -285.505835 (-179157.615 kcal/mol)
- model DOS sol Free Energy = -285.505398 (-179157.341 kcal/mol)
DOS sigma = 50.000000
- vibrational DOS enthalpy correction = 0.115536 kcal/mol ( 72.500 kcal/mol)
- model vibrational DOS enthalpy correction = 0.116684 kcal/mol ( 73.220 kcal/mol)
- vibrational DOS Entropy = 0.000055 ( 34.471 cal/mol-k)
- model vibrational DOS Entropy = 0.000057 ( 36.005 cal/mol-k)
- original gas Energy = -285.573437 (-179200.036 kcal/mol)
- original gas Enthalpy = -285.454217 (-179125.224 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -285.454126 (-179125.167 kcal/mol, delta= 0.057)
- model DOS gas Enthalpy = -285.452978 (-179124.447 kcal/mol, delta= 0.777)
- original gas Entropy = 0.000173 ( 108.610 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000175 ( 109.637 cal/mol-k,delta= 1.027)
- model DOS gas Entropy = 0.000177 ( 111.170 cal/mol-k,delta= 2.560)
- original gas Free Energy = -285.505821 (-179157.606 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -285.506218 (-179157.855 kcal/mol, delta= -0.249)
- model DOS gas Free Energy = -285.505799 (-179157.592 kcal/mol, delta= 0.014)
- original sol Free Energy = -285.505821 (-179157.606 kcal/mol)
- unadjusted DOS sol Free Energy = -285.506218 (-179157.855 kcal/mol)
- model DOS sol Free Energy = -285.505799 (-179157.592 kcal/mol)
DOS sigma = 100.000000
- vibrational DOS enthalpy correction = 0.115610 kcal/mol ( 72.546 kcal/mol)
- model vibrational DOS enthalpy correction = 0.117059 kcal/mol ( 73.456 kcal/mol)
- vibrational DOS Entropy = 0.000058 ( 36.368 cal/mol-k)
- model vibrational DOS Entropy = 0.000061 ( 38.411 cal/mol-k)
- original gas Energy = -285.573437 (-179200.036 kcal/mol)
- original gas Enthalpy = -285.454217 (-179125.224 kcal/mol, delta= 0.000)
- unajusted DOS gas Enthalpy = -285.454052 (-179125.121 kcal/mol, delta= 0.104)
- model DOS gas Enthalpy = -285.452603 (-179124.211 kcal/mol, delta= 1.013)
- original gas Entropy = 0.000173 ( 108.610 cal/mol-k,delta= 0.000)
- unajusted DOS gas Entropy = 0.000178 ( 111.533 cal/mol-k,delta= 2.923)
- model DOS gas Entropy = 0.000181 ( 113.576 cal/mol-k,delta= 4.966)
- original gas Free Energy = -285.505821 (-179157.606 kcal/mol, delta= 0.000)
- unadjusted DOS gas Free Energy = -285.507045 (-179158.374 kcal/mol, delta= -0.768)
- model DOS gas Free Energy = -285.506566 (-179158.074 kcal/mol, delta= -0.468)
- original sol Free Energy = -285.505821 (-179157.606 kcal/mol)
- unadjusted DOS sol Free Energy = -285.507045 (-179158.374 kcal/mol)
- model DOS sol Free Energy = -285.506566 (-179158.074 kcal/mol)
Normal Mode Frequency (cm-1) IR Intensity (arbitrary)
----------- ---------------- ------------------------
1 -99.380 0.333
2 0.000 0.028
3 0.000 0.088
4 0.000 0.045
5 0.000 0.024
6 0.000 0.089
7 0.000 0.046
8 122.580 0.127
9 144.880 0.339
10 173.020 0.210
11 226.620 0.165
12 240.130 0.115
13 254.210 0.173
14 269.080 0.949
15 297.550 0.041
16 311.610 0.510
17 332.570 1.970
18 349.420 3.245
19 362.720 1.326
20 372.700 0.795
21 374.570 0.014
22 398.080 0.291
23 421.340 0.163
24 434.960 0.641
25 444.970 0.448
26 456.060 1.568
27 507.490 0.321
28 521.910 0.860
29 564.110 0.491
30 592.860 0.537
31 608.680 1.327
32 633.700 3.038
33 654.450 1.382
34 665.000 3.685
35 742.870 16.837
36 754.440 2.505
37 809.270 6.147
38 893.450 20.290
39 943.260 29.515
40 1002.400 28.309
41 1058.670 20.845
42 1091.110 7.930
43 1101.490 40.858
44 1108.780 14.888
45 1120.090 55.344
46 1151.960 99.145
47 1161.990 87.402
48 1179.860 9.601
49 1202.060 0.072
50 1204.290 19.052
51 1223.800 0.671
52 1256.980 29.421
53 1262.260 18.777
54 1437.570 2.328
55 1472.160 3.764
56 1492.960 2.808
57 1763.460 57.373
58 2958.840 0.375
59 3088.020 0.321
60 3128.660 0.036
No Hindered Rotor Data
+-------------------------------------+
| Reactions Contained in the Database |
+-------------------------------------+
Reactions Containing INCHIKEY = OSDPSOBLGQUCQX-UHFFFAOYSA-N
Reactionid Erxn(gas) Hrxn(gas) Grxn(gas) delta_Solv Grxn(aq) ReactionType Reaction
19859 -5.892 -6.278 -5.607 0.432 -5.175 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
19858 -5.892 -6.278 -5.607 0.432 -5.175 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
19857 -5.892 -6.278 -5.607 0.432 -5.175 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
19856 -5.892 -6.278 -5.607 0.432 -5.175 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
19837 -8.101 -8.544 -6.884 0.906 -5.978 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
19836 -8.101 -8.544 -6.884 0.906 -5.978 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
19835 -8.101 -8.544 -6.884 0.906 -5.978 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
19834 -8.101 -8.544 -6.884 0.906 -5.978 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
18003 -5.879 -6.436 -5.178 0.000 -5.178 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
18002 -5.879 -6.436 -5.178 0.000 -5.178 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
18001 -5.879 -6.436 -5.178 0.000 -5.178 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
18000 -5.879 -6.436 -5.178 0.000 -5.178 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + CO theory{pspw} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw} + O theory{pspw}"
17999 -5.866 -6.394 -4.827 0.000 -4.827 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
17998 -5.866 -6.394 -4.827 0.000 -4.827 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
17997 -5.866 -6.394 -4.827 0.000 -4.827 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
17996 -5.866 -6.394 -4.827 0.000 -4.827 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + CO theory{pspw4} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F theory{pspw4} + O theory{pspw4}"
17674 -13.825 -14.311 -13.667 0.653 -13.014 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
17673 -13.825 -14.311 -13.667 0.653 -13.014 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
17672 -13.825 -14.311 -13.667 0.653 -13.014 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
17671 -13.825 -14.311 -13.667 0.653 -13.014 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + CO xc{pbe0} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe0} + O xc{pbe0}"
17670 -8.101 -8.543 -6.885 0.956 -5.929 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
17669 -8.101 -8.543 -6.885 0.956 -5.929 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
17668 -8.101 -8.543 -6.885 0.956 -5.929 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
17667 -8.101 -8.543 -6.885 0.956 -5.929 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + CO xc{m06-2x} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{m06-2x} + O xc{m06-2x}"
17666 -5.892 -6.289 -5.649 0.501 -5.149 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
17665 -5.892 -6.289 -5.649 0.501 -5.149 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
17664 -5.892 -6.289 -5.649 0.501 -5.149 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
17663 -5.892 -6.289 -5.649 0.501 -5.149 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + CO xc{pbe} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{pbe} + O xc{pbe}"
17610 -6.375 -6.831 -7.249 0.744 -6.505 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
17609 -6.375 -6.831 -7.249 0.744 -6.505 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
17608 -6.375 -6.831 -7.249 0.744 -6.505 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
17607 -6.375 -6.831 -7.249 0.744 -6.505 AB + CD --> AD + BC "O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + CO xc{b3lyp} --> COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F xc{b3lyp} + O xc{b3lyp}"
All requests to Arrows were successful.
KEYWORDs -
reaction: :reaction
chinese_room: :chinese_room
molecule: :molecule
nmr: :nmr
predict: :predict
submitesmiles: :submitesmiles
nosubmitmissingesmiles
resubmitmissingesmiles
submitmachines: :submitmachines
useallentries
nomodelcorrect
eigenvalues: :eigenvalues
frequencies: :frequencies
nwoutput: :nwoutput
xyzfile: :xyzfile
alleigs: :alleigs
allfreqs: :allfreqs
reactionenumerate:
energytype:[erxn(gas) hrxn(gas) grxn(gas) delta_solvation grxn(aq)] :energytype
energytype:[kcal/mol kj/mol ev cm-1 ry hartree au] :energytype
tablereactions:
reaction: ... :reaction
reaction: ... :reaction
...
:tablereactions
tablemethods:
method: ... :method
method: ... :method
...
:tablemethods
:reactionenumerate
rotatebonds
xyzinput:
label: :label
xyzdata:
... xyz data ...
:xyzdata
:xyzinput
submitHf: :submitHf
nmrexp: :nmrexp
findreplace: old text | new text :findreplace
listnwjobs
fetchnwjob: :fetchnwjob
pushnwjob: :pushnwjob
printcsv: :printcsv
printeig: :printeig
printfreq: :printfreq
printxyz: :printxyz
printjobinfo: :printjobinfo
printnwout: :printnwout
badids: :badids
hup_string:
database:
table:
request_table:
listallesmiles
queuecheck
This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.